First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1−xAlxN1−y

Alling, Björn; Karimi, Aurash; Hultman, Lars; Abrikosov, Igor A.

doi:10.1063/1.2838747

Cited by 53 publications

(38 citation statements)

References 14 publications

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“…14 This was experimentally confirmed by Schramm et al, 15 where the presence of VN enhanced the phase stability, i.e. delaying the onset of decomposition of cathodic arc evaporated (Ti,Al)Ny (y < 1).…”

Section: Introductionsupporting

confidence: 62%

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Enhanced thermal stability and mechanical properties of nitrogen deficient titanium aluminum nitride (Ti0.54Al0.46Ny) thin films by tuning the applied negative bias voltage

Calamba

Schramm

Johansson-Jöesaar

et al. 2017

Journal of Applied Physics

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Aspects on the phase stability and mechanical properties of nitrogen deficient (Ti0.54Al0.46)N-y alloys were investigated. Solid solution alloys of (Ti,Al)N were grown by cathodic arc deposition. The kinetic energy of the impinging ions was altered by varying the substrate bias voltage from -30V to -80 V. Films deposited with a high bias value of -80V showed larger lattice parameter, finer columnar structure, and higher compressive residual stress resulting in higher hardness than films biased at -30V when comparing their as-deposited states. At elevated temperatures, the presence of nitrogen vacancies and point defects (anti-sites and self-interstitials generated by the ion-bombardment during coating deposition) in (Ti0.54Al0.46)N-0.87 influence the driving force for phase separation. Highly biased nitrogen deficient films have point defects with higher stability during annealing, which cause a delay of the release of the stored lattice strain energy and then accelerates the decomposition tendencies to thermodynamically stable c-TiN and w-AlN. Low biased nitrogen deficient films have retarded phase transformation to w-AlN, which results in the prolongment of age hardening effect up to 1100 degrees C, i.e., the highest reported temperature for Ti-Al-N material system. Our study points out the role of vacancies and point defects in engineering thin films with enhanced thermal stability and mechanical properties for high temperature hard coating applications. Published by AIP Publishing.

Funding Agencies|European Unions Erasmus Mundus doctoral program in Materials Science and Engineering (DocMASE); Swedish Research Council [621-2012-4401]; Swedish government strategic research area grant AFM - SFO MatLiU [2009-00971]; VINNOVA [2013-02355]; DFG; federal state government of Saarland [INST 256/298-1 FUGG]; European Regional Development Fund [AME-Lab C/4-EFRE-13/2009/Br]

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Section: Introductionsupporting

confidence: 62%

“…[14][15] These results suggest defect engineering as a route for new and improved materials. However, the synthesis method used may affect the defect structure.…”

Section: Discussionmentioning

confidence: 91%

Enhanced thermal stability and mechanical properties of nitrogen deficient titanium aluminum nitride (Ti0.54Al0.46Ny) thin films by tuning the applied negative bias voltage

Calamba

Schramm

Johansson-Jöesaar

et al. 2017

Journal of Applied Physics

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“…2,5,6 The presence of such decomposition behavior was later confirmed theoretically by means of firstprinciples calculations revealing an electronic structure origin as the main driving force for decomposition. 7 Since then several subsequent studies have highlighted different aspects of importance for the understanding of this materials system, such as the influence of nitrogen off-stoichiometry, 8 the importance of an accurate modeling of the disordered distribution of Ti and Al atoms on the metal sublattice, 9 and domain growth behavior. 10 Although the effect of temperature on the phase stability and performance of Ti 1−x Al x N coatings has attracted much attention, the effect of pressure has this far been neglected.…”

mentioning

confidence: 99%

Pressure enhancement of the isostructural cubic decomposition in Ti1−xAlxN

Alling

Odén

Hultman

et al. 2009

Applied Physics Letters

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The influence of pressure on the phase stabilities of Ti1−xAlxN solid solutions has been studied using first principles calculations. We find that the application of hydrostatic pressure enhances the tendency for isostructural decomposition, including spinodal decomposition. The effect originates in the gradual pressure stabilization of cubic AlN with respect to the wurtzite structure and an increased isostructural cubic mixing enthalpy with increased pressure. The influence is sufficiently strong in the composition-temperature interval corresponding to a shoulder of the spinodal line that it could impact the stability of the material at pressures achievable in the tool-work piece contact during cutting operationsOriginal Publication:Björn Alling, Magnus Odén, Lars Hultman and Igor Abrikosov, Pressure enhancement of the isostructural cubic decomposition in Ti1-xAlxN, 2009, Applied Physics Letters, (95), 181906.http://dx.doi.org/10.1063/1.3256196Copyright: American Institute of Physicshttp://www.aip.org

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“…2-4 Several subsequent studies have highlighted different aspects of importance for the understanding of the decomposition and stability of this materials system, such as the influence of nitrogen off-stoichiometry, 5 pressure, 6 and domain growth behavior. 7 Although the phase stability and performance of Ti 1−x Al x N coatings has attracted much attention, little is known on the fundamental aspect of their elastic properties.…”

mentioning

confidence: 99%

Significant elastic anisotropy in Ti1−xAlxN alloys

Tasnádi¹,

Abrikosov²,

Rogström³

et al. 2010

Applied Physics Letters

120

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Strong compositional-dependent elastic properties have been observed theoretically and experimentally in Ti1−xAlxN alloys. The elastic constant, C11, changes by more than 50% depending on the Al-content. Increasing the Al-content weakens the average bond strength in the local octahedral arrangements resulting in a more compliant material. On the other hand, it enhances the directional (covalent) nature of the nearest neighbor bonds that results in greater elastic anisotropy and higher sound velocities. The strong dependence of the elastic properties on the Al-content offers new insight into the detailed understanding of the spinodal decomposition and age hardening in Ti1−xAlxN alloys.

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First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1−xAlxN1−y

Cited by 53 publications

References 14 publications

Enhanced thermal stability and mechanical properties of nitrogen deficient titanium aluminum nitride (Ti0.54Al0.46Ny) thin films by tuning the applied negative bias voltage

Enhanced thermal stability and mechanical properties of nitrogen deficient titanium aluminum nitride (Ti0.54Al0.46Ny) thin films by tuning the applied negative bias voltage

Pressure enhancement of the isostructural cubic decomposition in Ti1−xAlxN

Significant elastic anisotropy in Ti1−xAlxN alloys

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